Hans De Winter and his team (Medicinal Chemistry Lab) have been granted a large amount of computer time on the Flemish Tier-1 supercomputer (VSC) to screen for small molecules that could inactivate the Coronavirus. The main protease of the Coronavirus has a ‘heart-like’ shape. Finding a way to block this distinctive heart-shaped protease may be the key to stopping the Coronavirus.
Our researchers are using the Flemish Supercomputer to simulate the binding of hundreds of small molecules to this Coronavirus protease (using ‘umbrella sampling calculations’). The Flemish Supercomputer Center is a partnership between the five Flemish universities and their university associations. This consortium brings together expertise in scientific and technical computing (including high performance computing, high throughput computing, cloud computing and data processing) in Flanders.
The movie initially shows the Coronavirus protease (orange) in complex with one of the small molecules (blue), and this small molecule is then gradually pulled away from the protein to estimate its binding affinity (or how tightly it binds). Molecules that bind tightly to the Coronavirus protease are likely to prevent the virus from causing an infection and these molecules could then be tested further.